FMO DATABASE

FMODB ID: N2N7Q

Calculation Name: 2HJW-A-Xray372

Preferred Name: Acetyl-CoA carboxylase 2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2HJW

Chain ID: A

ChEMBL ID: CHEMBL4829

UniProt ID: O00763

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	500
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9971378.652647
FMO2-HF: Nuclear repulsion	9775801.13646
FMO2-HF: Total energy	-195577.516187
FMO2-MP2: Total energy	-196148.309766

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:239:HIS)

Summations of interaction energy for fragment #1(A:239:HIS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-12.404	-7.936	1.498	-2.809	-3.158	-0.028

Interaction energy analysis for fragmet #1(A:239:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.023

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	241	ASP	-1	-0.829	-0.904	2.292	-16.230	-12.248	1.487	-2.687	-2.782	-0.027
4	A	242	PHE	0	-0.040	-0.039	3.479	0.336	0.822	0.011	-0.122	-0.376	-0.001
5	A	243	THR	0	-0.079	-0.031	6.981	0.990	0.990	0.000	0.000	0.000	0.000
6	A	244	VAL	0	-0.017	-0.014	9.594	-0.144	-0.144	0.000	0.000	0.000	0.000
7	A	245	ALA	0	-0.001	0.001	12.718	0.089	0.089	0.000	0.000	0.000	0.000
8	A	246	SER	0	0.005	-0.007	15.527	0.076	0.076	0.000	0.000	0.000	0.000
9	A	247	PRO	0	0.068	0.012	17.879	-0.058	-0.058	0.000	0.000	0.000	0.000
10	A	248	ALA	0	0.037	0.021	20.069	0.008	0.008	0.000	0.000	0.000	0.000
11	A	249	GLU	-1	-0.855	-0.922	14.696	-1.279	-1.279	0.000	0.000	0.000	0.000
12	A	250	PHE	0	0.012	0.003	15.256	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	251	VAL	0	0.036	0.021	17.257	0.015	0.015	0.000	0.000	0.000	0.000
14	A	252	THR	0	-0.035	-0.005	19.564	0.043	0.043	0.000	0.000	0.000	0.000
15	A	253	ARG	1	0.878	0.944	12.027	1.372	1.372	0.000	0.000	0.000	0.000
16	A	254	PHE	0	-0.082	-0.086	12.436	-0.048	-0.048	0.000	0.000	0.000	0.000
17	A	255	GLY	0	0.011	0.009	18.200	0.054	0.054	0.000	0.000	0.000	0.000
18	A	256	GLY	0	0.012	0.024	21.711	0.038	0.038	0.000	0.000	0.000	0.000
19	A	257	ASP	-1	-0.910	-0.965	23.440	-0.268	-0.268	0.000	0.000	0.000	0.000
20	A	258	ARG	1	0.935	0.960	25.714	0.244	0.244	0.000	0.000	0.000	0.000
21	A	259	VAL	0	0.000	0.001	23.543	-0.025	-0.025	0.000	0.000	0.000	0.000
22	A	260	ILE	0	-0.038	-0.014	24.671	0.030	0.030	0.000	0.000	0.000	0.000
23	A	261	GLU	-1	-0.936	-0.982	24.222	-0.441	-0.441	0.000	0.000	0.000	0.000
24	A	262	LYS	1	0.888	0.971	25.277	0.246	0.246	0.000	0.000	0.000	0.000
25	A	263	VAL	0	0.018	0.007	26.745	0.010	0.010	0.000	0.000	0.000	0.000
26	A	264	LEU	0	-0.028	-0.003	29.423	0.004	0.004	0.000	0.000	0.000	0.000
27	A	265	ILE	0	-0.035	-0.030	29.240	0.002	0.002	0.000	0.000	0.000	0.000
28	A	266	ALA	0	-0.002	-0.001	33.198	0.006	0.006	0.000	0.000	0.000	0.000
29	A	267	ASN	0	-0.015	-0.010	34.937	0.011	0.011	0.000	0.000	0.000	0.000
30	A	268	ASN	0	-0.040	-0.025	36.049	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	269	GLY	0	0.059	0.022	35.830	0.003	0.003	0.000	0.000	0.000	0.000
32	A	270	ILE	0	0.049	0.018	31.120	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	271	ALA	0	0.031	0.041	31.475	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	272	ALA	0	-0.010	0.001	30.717	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	273	VAL	0	0.025	0.004	28.768	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	274	LYS	1	0.799	0.897	24.464	0.040	0.040	0.000	0.000	0.000	0.000
37	A	275	CYS	0	-0.007	0.007	25.979	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	276	MET	0	-0.038	-0.001	25.172	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	277	ARG	1	0.961	0.972	21.528	0.012	0.012	0.000	0.000	0.000	0.000
40	A	278	SER	0	0.010	0.013	21.546	0.002	0.002	0.000	0.000	0.000	0.000
41	A	279	ILE	0	0.020	0.025	20.179	-0.026	-0.026	0.000	0.000	0.000	0.000
42	A	280	ARG	1	0.842	0.905	19.730	0.156	0.156	0.000	0.000	0.000	0.000
43	A	281	ARG	1	0.897	0.964	12.316	0.113	0.113	0.000	0.000	0.000	0.000
44	A	282	TRP	0	0.034	0.003	15.307	-0.029	-0.029	0.000	0.000	0.000	0.000
45	A	283	ALA	0	0.017	0.005	15.004	-0.106	-0.106	0.000	0.000	0.000	0.000
46	A	284	TYR	0	-0.021	-0.020	13.069	-0.156	-0.156	0.000	0.000	0.000	0.000
47	A	285	GLU	-1	-0.918	-0.952	10.151	-0.520	-0.520	0.000	0.000	0.000	0.000
48	A	286	MET	0	-0.004	0.003	10.283	-0.276	-0.276	0.000	0.000	0.000	0.000
49	A	287	PHE	0	-0.012	0.010	12.510	-0.170	-0.170	0.000	0.000	0.000	0.000
50	A	288	ARG	1	0.922	0.973	6.876	2.466	2.466	0.000	0.000	0.000	0.000
51	A	289	ASN	0	0.013	-0.004	13.374	0.146	0.146	0.000	0.000	0.000	0.000
52	A	290	GLU	-1	-0.897	-0.954	17.132	-0.212	-0.212	0.000	0.000	0.000	0.000
53	A	291	ARG	1	0.825	0.906	19.130	0.269	0.269	0.000	0.000	0.000	0.000
54	A	292	ALA	0	-0.035	-0.007	18.552	0.010	0.010	0.000	0.000	0.000	0.000
55	A	293	ILE	0	-0.004	0.013	20.700	0.002	0.002	0.000	0.000	0.000	0.000
56	A	294	ARG	1	0.862	0.943	23.145	0.326	0.326	0.000	0.000	0.000	0.000
57	A	295	PHE	0	0.070	0.014	24.002	0.010	0.010	0.000	0.000	0.000	0.000
58	A	296	VAL	0	-0.025	-0.027	28.929	0.004	0.004	0.000	0.000	0.000	0.000
59	A	297	VAL	0	0.031	0.012	32.432	0.004	0.004	0.000	0.000	0.000	0.000
60	A	298	MET	0	0.041	0.035	34.836	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	299	VAL	0	-0.026	-0.015	38.194	0.004	0.004	0.000	0.000	0.000	0.000
62	A	300	THR	0	0.045	0.050	40.539	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	301	PRO	0	-0.001	-0.021	43.880	0.000	0.000	0.000	0.000	0.000	0.000
64	A	302	GLU	-1	-0.847	-0.932	45.537	-0.053	-0.053	0.000	0.000	0.000	0.000
65	A	303	ASP	-1	-0.773	-0.896	40.335	-0.059	-0.059	0.000	0.000	0.000	0.000
66	A	304	LEU	0	-0.022	-0.009	40.874	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	305	LYS	1	0.861	0.934	42.558	0.054	0.054	0.000	0.000	0.000	0.000
68	A	306	ALA	0	0.036	0.015	42.923	0.002	0.002	0.000	0.000	0.000	0.000
69	A	307	ASN	0	-0.049	-0.032	39.620	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	308	ALA	0	0.079	0.052	37.134	0.003	0.003	0.000	0.000	0.000	0.000
71	A	309	GLU	-1	-0.757	-0.902	32.621	-0.055	-0.055	0.000	0.000	0.000	0.000
72	A	310	TYR	0	0.038	-0.007	31.885	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	311	ILE	0	-0.038	-0.003	32.402	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	312	LYS	1	0.843	0.932	33.044	0.069	0.069	0.000	0.000	0.000	0.000
75	A	313	MET	0	-0.006	0.034	27.836	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	314	ALA	0	0.046	0.017	28.575	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	315	ASP	-1	-0.842	-0.903	27.013	-0.256	-0.256	0.000	0.000	0.000	0.000
78	A	316	HIS	0	-0.023	-0.021	29.988	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	317	TYR	0	0.003	0.016	33.566	0.001	0.001	0.000	0.000	0.000	0.000
80	A	318	VAL	0	-0.006	-0.004	36.444	0.000	0.000	0.000	0.000	0.000	0.000
81	A	319	PRO	0	-0.015	-0.016	39.686	0.004	0.004	0.000	0.000	0.000	0.000
82	A	320	VAL	0	-0.020	0.007	41.943	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	321	PRO	0	0.038	0.003	44.676	0.003	0.003	0.000	0.000	0.000	0.000
84	A	322	GLY	0	0.102	0.055	46.831	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	323	GLY	0	-0.049	-0.014	48.366	0.000	0.000	0.000	0.000	0.000	0.000
86	A	324	PRO	0	0.001	-0.002	48.236	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	325	ASN	0	0.143	0.035	44.230	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	326	ASN	0	0.018	0.036	45.923	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	327	ASN	0	-0.031	-0.011	48.392	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	328	ASN	0	-0.066	-0.053	43.623	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	329	TYR	0	-0.014	-0.006	39.313	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	330	ALA	0	-0.004	-0.007	41.187	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	331	ASN	0	-0.028	-0.016	43.746	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	332	VAL	0	0.054	0.024	42.471	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	333	GLU	-1	-0.923	-0.966	43.354	-0.080	-0.080	0.000	0.000	0.000	0.000
96	A	334	LEU	0	-0.029	-0.001	43.200	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	335	ILE	0	-0.009	-0.012	38.283	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	336	VAL	0	0.009	0.002	39.876	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	337	ASP	-1	-0.899	-0.947	40.761	-0.116	-0.116	0.000	0.000	0.000	0.000
100	A	338	ILE	0	-0.004	-0.016	38.513	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	339	ALA	0	-0.006	-0.017	36.475	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	340	LYS	1	0.892	0.961	36.965	0.108	0.108	0.000	0.000	0.000	0.000
103	A	341	ARG	1	0.867	0.936	39.323	0.106	0.106	0.000	0.000	0.000	0.000
104	A	342	ILE	0	-0.100	0.013	34.346	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	343	PRO	0	-0.001	0.001	34.604	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	344	VAL	0	-0.004	-0.052	31.919	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	345	GLN	0	0.025	0.015	28.542	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	346	ALA	0	0.001	-0.007	29.316	0.002	0.002	0.000	0.000	0.000	0.000
109	A	347	VAL	0	0.017	0.016	31.361	0.000	0.000	0.000	0.000	0.000	0.000
110	A	348	TRP	0	-0.011	0.020	28.687	0.003	0.003	0.000	0.000	0.000	0.000
111	A	349	ALA	0	0.045	0.002	31.829	0.003	0.003	0.000	0.000	0.000	0.000
112	A	350	GLY	0	-0.007	-0.012	32.365	0.008	0.008	0.000	0.000	0.000	0.000
113	A	351	TRP	0	0.058	0.019	30.773	0.002	0.002	0.000	0.000	0.000	0.000
114	A	352	GLY	0	0.025	0.019	36.315	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	353	HIS	0	-0.005	-0.020	39.207	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	354	ALA	0	0.029	0.011	40.831	0.003	0.003	0.000	0.000	0.000	0.000
117	A	355	SER	0	-0.058	-0.037	36.662	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	356	GLU	-1	-0.805	-0.893	38.075	-0.048	-0.048	0.000	0.000	0.000	0.000
119	A	357	ASN	0	-0.012	0.004	40.697	0.004	0.004	0.000	0.000	0.000	0.000
120	A	358	PRO	0	0.116	0.041	41.547	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	359	LYS	1	1.000	0.970	42.344	0.058	0.058	0.000	0.000	0.000	0.000
122	A	360	LEU	0	-0.012	-0.005	37.935	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	361	PRO	0	-0.018	-0.001	37.212	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	362	GLU	-1	-0.897	-0.943	38.592	-0.089	-0.089	0.000	0.000	0.000	0.000
125	A	363	LEU	0	-0.011	-0.026	41.620	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	364	LEU	0	-0.033	-0.007	35.955	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	365	CYS	0	0.013	0.024	37.504	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	366	LYS	1	0.944	0.978	38.506	0.092	0.092	0.000	0.000	0.000	0.000
129	A	367	ASN	0	-0.110	-0.077	40.233	0.002	0.002	0.000	0.000	0.000	0.000
130	A	368	GLY	0	0.033	0.026	36.925	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	369	VAL	0	-0.080	-0.036	34.171	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	370	ALA	0	0.002	-0.003	30.675	0.010	0.010	0.000	0.000	0.000	0.000
133	A	371	PHE	0	0.042	0.005	32.376	0.003	0.003	0.000	0.000	0.000	0.000
134	A	372	LEU	0	-0.031	-0.016	26.778	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	373	GLY	0	-0.034	-0.025	30.249	0.011	0.011	0.000	0.000	0.000	0.000
136	A	374	PRO	0	0.009	0.030	32.492	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	375	PRO	0	0.016	0.010	34.439	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	376	SER	0	0.086	0.029	36.835	0.006	0.006	0.000	0.000	0.000	0.000
139	A	377	GLU	-1	-0.897	-0.956	39.323	-0.097	-0.097	0.000	0.000	0.000	0.000
140	A	378	ALA	0	-0.027	-0.028	37.762	0.005	0.005	0.000	0.000	0.000	0.000
141	A	379	MET	0	-0.031	0.007	38.985	0.003	0.003	0.000	0.000	0.000	0.000
142	A	380	TRP	0	-0.002	-0.015	41.289	0.007	0.007	0.000	0.000	0.000	0.000
143	A	381	ALA	0	-0.057	-0.018	42.288	0.004	0.004	0.000	0.000	0.000	0.000
144	A	382	LEU	0	-0.036	-0.004	40.510	0.004	0.004	0.000	0.000	0.000	0.000
145	A	383	GLY	0	0.016	0.003	43.937	0.005	0.005	0.000	0.000	0.000	0.000
146	A	384	ASP	-1	-0.762	-0.857	45.615	-0.032	-0.032	0.000	0.000	0.000	0.000
147	A	385	LYS	1	0.965	0.994	47.477	0.012	0.012	0.000	0.000	0.000	0.000
148	A	386	ILE	0	-0.016	0.022	48.617	0.003	0.003	0.000	0.000	0.000	0.000
149	A	387	ALA	0	0.056	0.029	48.490	0.002	0.002	0.000	0.000	0.000	0.000
150	A	388	SER	0	0.002	-0.001	44.500	0.003	0.003	0.000	0.000	0.000	0.000
151	A	389	THR	0	-0.022	-0.039	46.168	0.003	0.003	0.000	0.000	0.000	0.000
152	A	390	VAL	0	-0.016	0.008	48.436	0.003	0.003	0.000	0.000	0.000	0.000
153	A	391	VAL	0	0.017	0.014	43.906	0.002	0.002	0.000	0.000	0.000	0.000
154	A	392	ALA	0	0.013	0.001	44.953	0.002	0.002	0.000	0.000	0.000	0.000
155	A	393	GLN	0	0.049	0.043	45.977	0.004	0.004	0.000	0.000	0.000	0.000
156	A	394	THR	0	-0.028	-0.004	47.801	0.001	0.001	0.000	0.000	0.000	0.000
157	A	395	LEU	0	-0.065	-0.017	41.965	0.001	0.001	0.000	0.000	0.000	0.000
158	A	396	GLN	0	-0.078	-0.046	45.083	0.003	0.003	0.000	0.000	0.000	0.000
159	A	397	VAL	0	-0.032	0.000	42.856	0.004	0.004	0.000	0.000	0.000	0.000
160	A	398	PRO	0	-0.008	-0.007	45.544	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	399	THR	0	-0.014	-0.035	47.199	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	400	LEU	0	0.005	0.012	49.625	0.001	0.001	0.000	0.000	0.000	0.000
163	A	401	PRO	0	0.009	0.010	52.083	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	402	TRP	0	-0.015	-0.052	52.621	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	403	SER	0	-0.061	-0.085	56.408	0.001	0.001	0.000	0.000	0.000	0.000
166	A	404	GLY	0	0.106	0.058	55.933	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	405	SER	0	-0.073	-0.033	54.956	0.000	0.000	0.000	0.000	0.000	0.000
168	A	406	GLY	0	-0.025	-0.008	54.941	0.000	0.000	0.000	0.000	0.000	0.000
169	A	407	LEU	0	-0.050	-0.013	54.871	0.000	0.000	0.000	0.000	0.000	0.000
170	A	408	THR	0	-0.046	-0.020	52.122	0.000	0.000	0.000	0.000	0.000	0.000
171	A	409	VAL	0	0.020	-0.003	50.345	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	410	GLU	-1	-0.960	-0.984	51.367	-0.030	-0.030	0.000	0.000	0.000	0.000
173	A	411	TRP	0	-0.003	0.002	42.442	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	412	THR	0	-0.037	-0.038	48.295	0.004	0.004	0.000	0.000	0.000	0.000
175	A	413	GLU	-1	-0.829	-0.896	48.038	-0.042	-0.042	0.000	0.000	0.000	0.000
176	A	414	ASP	-1	-0.953	-0.983	44.233	-0.049	-0.049	0.000	0.000	0.000	0.000
177	A	415	ASP	-1	-0.835	-0.908	44.255	-0.027	-0.027	0.000	0.000	0.000	0.000
178	A	416	LEU	0	-0.023	-0.031	38.638	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	417	GLN	0	-0.075	-0.048	35.498	0.002	0.002	0.000	0.000	0.000	0.000
180	A	418	GLN	0	-0.029	0.012	38.894	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	419	GLY	0	-0.030	-0.019	39.913	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	420	LYS	1	0.792	0.894	40.886	0.055	0.055	0.000	0.000	0.000	0.000
183	A	421	ARG	1	0.940	0.994	37.275	0.089	0.089	0.000	0.000	0.000	0.000
184	A	422	ILE	0	0.035	0.014	42.596	0.000	0.000	0.000	0.000	0.000	0.000
185	A	423	SER	0	-0.048	-0.032	45.372	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	424	VAL	0	0.013	0.012	48.306	0.003	0.003	0.000	0.000	0.000	0.000
187	A	425	PRO	0	0.006	0.011	51.182	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	426	GLU	-1	-0.920	-0.969	54.592	-0.033	-0.033	0.000	0.000	0.000	0.000
189	A	427	ASP	-1	-0.875	-0.932	56.473	-0.026	-0.026	0.000	0.000	0.000	0.000
190	A	428	VAL	0	-0.025	-0.021	54.927	0.003	0.003	0.000	0.000	0.000	0.000
191	A	429	TYR	0	-0.042	-0.067	51.742	0.003	0.003	0.000	0.000	0.000	0.000
192	A	430	ASP	-1	-0.861	-0.945	55.594	-0.026	-0.026	0.000	0.000	0.000	0.000
193	A	431	LYS	1	0.845	0.929	58.666	0.019	0.019	0.000	0.000	0.000	0.000
194	A	432	GLY	0	0.016	0.011	56.517	0.002	0.002	0.000	0.000	0.000	0.000
195	A	433	CYS	0	-0.074	0.028	57.588	0.001	0.001	0.000	0.000	0.000	0.000
196	A	434	VAL	0	-0.017	0.006	59.234	0.001	0.001	0.000	0.000	0.000	0.000
197	A	435	LYS	1	0.902	0.955	62.563	0.017	0.017	0.000	0.000	0.000	0.000
198	A	436	ASP	-1	-0.869	-0.937	64.765	-0.013	-0.013	0.000	0.000	0.000	0.000
199	A	437	VAL	0	-0.034	-0.040	66.825	0.001	0.001	0.000	0.000	0.000	0.000
200	A	438	ASP	-1	-0.913	-0.942	68.724	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	439	GLU	-1	-0.812	-0.946	64.984	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	440	GLY	0	-0.019	-0.014	64.569	0.000	0.000	0.000	0.000	0.000	0.000
203	A	441	LEU	0	0.001	-0.021	65.275	0.001	0.001	0.000	0.000	0.000	0.000
204	A	442	GLU	-1	-0.941	-0.944	67.272	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	443	ALA	0	-0.049	-0.030	62.019	0.001	0.001	0.000	0.000	0.000	0.000
206	A	444	ALA	0	-0.018	-0.015	63.192	0.001	0.001	0.000	0.000	0.000	0.000
207	A	445	GLU	-1	-0.887	-0.949	64.108	0.002	0.002	0.000	0.000	0.000	0.000
208	A	446	ARG	1	0.864	0.958	60.398	0.006	0.006	0.000	0.000	0.000	0.000
209	A	447	ILE	0	-0.095	-0.029	58.562	0.001	0.001	0.000	0.000	0.000	0.000
210	A	448	GLY	0	0.029	0.012	60.800	0.002	0.002	0.000	0.000	0.000	0.000
211	A	449	PHE	0	-0.004	0.010	61.587	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	450	PRO	0	-0.024	-0.028	59.237	0.001	0.001	0.000	0.000	0.000	0.000
213	A	451	LEU	0	-0.010	-0.003	58.319	0.001	0.001	0.000	0.000	0.000	0.000
214	A	452	MET	0	-0.070	-0.035	54.289	0.000	0.000	0.000	0.000	0.000	0.000
215	A	453	ILE	0	0.037	0.022	57.408	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	454	LYS	1	0.882	0.928	50.786	0.008	0.008	0.000	0.000	0.000	0.000
217	A	455	ALA	0	0.046	0.036	55.575	0.000	0.000	0.000	0.000	0.000	0.000
218	A	456	SER	0	-0.020	-0.018	52.143	0.001	0.001	0.000	0.000	0.000	0.000
219	A	457	GLU	-1	-0.915	-0.962	50.947	-0.036	-0.036	0.000	0.000	0.000	0.000
220	A	458	GLY	0	-0.044	-0.015	52.215	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	459	GLY	0	0.049	0.027	49.227	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	460	GLY	0	-0.036	-0.029	48.776	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	461	GLY	0	-0.056	-0.034	49.817	0.001	0.001	0.000	0.000	0.000	0.000
224	A	462	LYS	1	0.938	0.981	52.574	0.025	0.025	0.000	0.000	0.000	0.000
225	A	463	GLY	0	0.037	0.007	54.005	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	464	ILE	0	-0.023	0.000	51.654	0.001	0.001	0.000	0.000	0.000	0.000
227	A	465	ARG	1	0.820	0.889	56.262	0.011	0.011	0.000	0.000	0.000	0.000
228	A	466	LYS	1	0.953	0.994	57.695	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	467	ALA	0	0.028	0.020	59.588	0.000	0.000	0.000	0.000	0.000	0.000
230	A	468	GLU	-1	-0.936	-1.000	62.265	0.007	0.007	0.000	0.000	0.000	0.000
231	A	469	SER	0	0.024	0.017	64.259	0.001	0.001	0.000	0.000	0.000	0.000
232	A	470	ALA	0	0.079	0.038	67.572	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	471	GLU	-1	-0.922	-0.972	69.419	0.001	0.001	0.000	0.000	0.000	0.000
234	A	472	ASP	-1	-0.918	-0.955	67.408	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	473	PHE	0	-0.048	-0.007	63.004	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	474	PRO	0	0.029	0.004	66.476	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	475	ILE	0	0.013	0.004	67.833	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	476	LEU	0	0.007	0.004	63.423	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	477	PHE	0	-0.004	0.002	62.806	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	478	ARG	1	0.980	0.990	64.214	0.009	0.009	0.000	0.000	0.000	0.000
241	A	479	GLN	0	-0.023	0.001	63.276	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	480	VAL	0	-0.012	0.006	58.698	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	481	GLN	0	0.022	0.005	60.782	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	482	SER	0	-0.052	-0.044	62.710	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	483	GLU	-1	-0.893	-0.932	58.077	-0.017	-0.017	0.000	0.000	0.000	0.000
246	A	484	ILE	0	-0.053	-0.024	55.161	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	485	PRO	0	0.010	0.003	58.520	0.000	0.000	0.000	0.000	0.000	0.000
248	A	486	GLY	0	-0.031	-0.013	59.626	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	487	SER	0	0.056	0.031	56.061	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	488	PRO	0	-0.014	0.017	55.520	0.002	0.002	0.000	0.000	0.000	0.000
251	A	489	ILE	0	-0.007	0.001	56.560	0.000	0.000	0.000	0.000	0.000	0.000
252	A	490	PHE	0	0.034	0.016	51.805	0.001	0.001	0.000	0.000	0.000	0.000
253	A	491	LEU	0	-0.009	-0.008	57.407	0.001	0.001	0.000	0.000	0.000	0.000
254	A	492	MET	0	0.015	-0.008	50.478	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	493	LYS	1	0.895	0.969	55.245	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	494	LEU	0	-0.051	-0.027	54.293	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	495	ALA	0	0.030	0.015	50.570	0.001	0.001	0.000	0.000	0.000	0.000
258	A	496	GLN	0	-0.043	-0.032	52.589	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	497	HIS	0	-0.008	-0.002	50.984	0.001	0.001	0.000	0.000	0.000	0.000
260	A	498	ALA	0	0.023	0.029	48.229	0.002	0.002	0.000	0.000	0.000	0.000
261	A	499	ARG	1	0.809	0.896	41.290	-0.049	-0.049	0.000	0.000	0.000	0.000
262	A	500	HIS	0	-0.001	-0.004	42.228	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	501	LEU	0	-0.015	-0.003	38.343	0.004	0.004	0.000	0.000	0.000	0.000
264	A	502	GLU	-1	-0.806	-0.914	35.638	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	503	VAL	0	0.009	0.017	32.990	0.007	0.007	0.000	0.000	0.000	0.000
266	A	504	GLN	0	-0.031	-0.010	28.369	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	505	ILE	0	0.033	0.011	30.043	0.003	0.003	0.000	0.000	0.000	0.000
268	A	506	LEU	0	-0.023	-0.018	23.735	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	507	ALA	0	0.030	0.013	27.872	0.004	0.004	0.000	0.000	0.000	0.000
270	A	508	ASP	-1	-0.707	-0.856	25.760	-0.162	-0.162	0.000	0.000	0.000	0.000
271	A	509	GLN	0	-0.022	-0.029	27.735	0.019	0.019	0.000	0.000	0.000	0.000
272	A	510	TYR	0	-0.091	-0.067	25.905	0.002	0.002	0.000	0.000	0.000	0.000
273	A	511	GLY	0	0.018	0.029	30.336	0.007	0.007	0.000	0.000	0.000	0.000
274	A	512	ASN	0	-0.095	-0.041	26.873	0.033	0.033	0.000	0.000	0.000	0.000
275	A	513	ALA	0	0.015	-0.012	29.184	-0.008	-0.008	0.000	0.000	0.000	0.000
276	A	514	VAL	0	-0.037	-0.002	25.000	0.010	0.010	0.000	0.000	0.000	0.000
277	A	515	SER	0	0.028	0.017	28.318	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	516	LEU	0	-0.055	-0.033	24.096	0.003	0.003	0.000	0.000	0.000	0.000
279	A	517	PHE	0	0.051	0.017	24.548	0.005	0.005	0.000	0.000	0.000	0.000
280	A	518	GLY	0	0.049	-0.003	29.777	-0.013	-0.013	0.000	0.000	0.000	0.000
281	A	519	ARG	1	0.771	0.898	30.773	0.004	0.004	0.000	0.000	0.000	0.000
282	A	520	ASP	-1	-0.793	-0.887	34.246	0.042	0.042	0.000	0.000	0.000	0.000
283	A	521	CYS	0	0.001	0.007	37.581	0.002	0.002	0.000	0.000	0.000	0.000
284	A	522	SER	0	0.029	-0.003	39.734	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	523	ILE	0	0.033	0.030	41.673	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	524	GLN	0	-0.025	-0.029	43.056	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	525	ARG	1	0.931	0.976	45.576	-0.020	-0.020	0.000	0.000	0.000	0.000
288	A	526	ARG	1	0.874	0.928	48.128	-0.011	-0.011	0.000	0.000	0.000	0.000
289	A	527	HIS	0	0.048	0.024	47.841	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	528	GLN	0	-0.020	-0.007	43.502	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	529	LYS	1	0.994	1.012	38.557	0.003	0.003	0.000	0.000	0.000	0.000
292	A	530	ILE	0	-0.080	-0.028	40.603	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	531	VAL	0	0.032	0.005	38.244	0.001	0.001	0.000	0.000	0.000	0.000
294	A	532	GLU	-1	-0.865	-0.945	34.961	0.016	0.016	0.000	0.000	0.000	0.000
295	A	533	GLU	-1	-0.806	-0.883	34.268	0.084	0.084	0.000	0.000	0.000	0.000
296	A	534	ALA	0	0.011	0.044	30.052	-0.010	-0.010	0.000	0.000	0.000	0.000
297	A	535	PRO	0	0.047	0.013	29.278	0.010	0.010	0.000	0.000	0.000	0.000
298	A	536	ALA	0	0.007	-0.002	31.601	0.001	0.001	0.000	0.000	0.000	0.000
299	A	537	THR	0	-0.028	-0.026	34.073	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	538	ILE	0	0.006	0.025	36.546	0.000	0.000	0.000	0.000	0.000	0.000
301	A	539	ALA	0	-0.009	0.006	39.283	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	540	PRO	0	0.006	-0.007	38.590	0.006	0.006	0.000	0.000	0.000	0.000
303	A	541	LEU	0	0.044	0.025	32.317	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	542	ALA	0	0.024	0.015	36.246	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	543	ILE	0	-0.008	-0.010	38.387	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	544	PHE	0	-0.007	-0.012	32.854	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	545	GLU	-1	-0.855	-0.929	33.148	0.068	0.068	0.000	0.000	0.000	0.000
308	A	546	PHE	0	-0.027	-0.006	35.540	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	547	MET	0	0.002	0.013	38.004	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	548	GLU	-1	-0.834	-0.934	31.897	0.036	0.036	0.000	0.000	0.000	0.000
311	A	549	GLN	0	0.001	-0.006	35.086	-0.013	-0.013	0.000	0.000	0.000	0.000
312	A	550	CYS	0	-0.090	-0.036	36.303	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	551	ALA	0	0.033	0.026	35.439	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	552	ILE	0	-0.016	-0.022	31.641	-0.010	-0.010	0.000	0.000	0.000	0.000
315	A	553	ARG	1	0.918	0.966	34.925	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	554	LEU	0	0.027	0.032	38.094	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	555	ALA	0	0.000	-0.004	34.564	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	556	LYS	1	0.899	0.938	31.825	0.041	0.041	0.000	0.000	0.000	0.000
319	A	557	THR	0	-0.010	-0.003	36.293	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	558	VAL	0	-0.025	-0.006	38.304	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	559	GLY	0	-0.022	-0.015	36.673	-0.006	-0.006	0.000	0.000	0.000	0.000
322	A	560	TYR	0	-0.065	-0.064	32.497	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	561	VAL	0	-0.010	0.001	30.091	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	562	SER	0	0.000	0.003	28.419	0.005	0.005	0.000	0.000	0.000	0.000
325	A	563	ALA	0	0.013	-0.007	28.151	0.009	0.009	0.000	0.000	0.000	0.000
326	A	564	GLY	0	0.000	0.036	30.081	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	565	THR	0	-0.050	-0.026	32.772	0.002	0.002	0.000	0.000	0.000	0.000
328	A	566	VAL	0	-0.018	0.004	35.144	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	567	GLU	-1	-0.890	-0.937	37.792	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	568	TYR	0	-0.013	-0.030	38.096	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	569	LEU	0	-0.011	-0.009	42.222	0.001	0.001	0.000	0.000	0.000	0.000
332	A	570	TYR	0	0.046	0.019	42.773	0.000	0.000	0.000	0.000	0.000	0.000
333	A	571	SER	0	-0.061	-0.061	44.863	0.000	0.000	0.000	0.000	0.000	0.000
334	A	572	GLN	0	0.005	-0.030	47.637	0.005	0.005	0.000	0.000	0.000	0.000
335	A	573	ASP	-1	-0.797	-0.857	48.435	0.032	0.032	0.000	0.000	0.000	0.000
336	A	574	GLY	0	-0.020	-0.018	46.599	0.004	0.004	0.000	0.000	0.000	0.000
337	A	575	SER	0	-0.127	-0.051	46.338	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	576	PHE	0	0.023	-0.008	42.879	0.001	0.001	0.000	0.000	0.000	0.000
339	A	577	HIS	0	-0.043	-0.023	45.855	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	578	PHE	0	0.021	0.013	41.417	0.001	0.001	0.000	0.000	0.000	0.000
341	A	579	LEU	0	-0.101	-0.045	43.649	0.000	0.000	0.000	0.000	0.000	0.000
342	A	580	GLU	-1	-0.912	-0.969	42.147	-0.025	-0.025	0.000	0.000	0.000	0.000
343	A	581	LEU	0	0.010	0.002	37.175	0.002	0.002	0.000	0.000	0.000	0.000
344	A	582	ASN	0	-0.023	-0.005	37.257	-0.010	-0.010	0.000	0.000	0.000	0.000
345	A	583	PRO	0	-0.014	-0.004	36.466	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	584	ARG	1	0.866	0.915	34.357	0.033	0.033	0.000	0.000	0.000	0.000
347	A	585	LEU	0	-0.002	0.018	28.148	0.006	0.006	0.000	0.000	0.000	0.000
348	A	586	GLN	0	0.039	0.014	32.316	0.001	0.001	0.000	0.000	0.000	0.000
349	A	587	VAL	0	-0.011	-0.004	32.154	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	588	GLU	-1	-0.882	-0.951	32.212	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	589	HIS	0	-0.012	-0.008	26.552	0.000	0.000	0.000	0.000	0.000	0.000
352	A	590	PRO	0	0.011	-0.013	26.351	0.006	0.006	0.000	0.000	0.000	0.000
353	A	591	CYS	0	-0.001	0.013	26.236	0.014	0.014	0.000	0.000	0.000	0.000
354	A	592	THR	0	0.098	0.040	25.731	0.012	0.012	0.000	0.000	0.000	0.000
355	A	593	GLU	-1	-0.824	-0.903	22.671	-0.032	-0.032	0.000	0.000	0.000	0.000
356	A	594	MET	0	-0.075	-0.039	22.008	0.021	0.021	0.000	0.000	0.000	0.000
357	A	595	ILE	0	0.002	0.027	22.891	0.026	0.026	0.000	0.000	0.000	0.000
358	A	596	ALA	0	-0.008	0.004	22.528	0.017	0.017	0.000	0.000	0.000	0.000
359	A	597	ASP	-1	-0.869	-0.916	17.299	0.231	0.231	0.000	0.000	0.000	0.000
360	A	598	VAL	0	-0.030	-0.018	18.121	-0.035	-0.035	0.000	0.000	0.000	0.000
361	A	599	ASN	0	-0.051	-0.033	18.267	0.017	0.017	0.000	0.000	0.000	0.000
362	A	600	LEU	0	0.082	0.019	20.431	-0.037	-0.037	0.000	0.000	0.000	0.000
363	A	601	PRO	0	-0.015	0.001	23.733	-0.022	-0.022	0.000	0.000	0.000	0.000
364	A	602	ALA	0	-0.016	-0.004	19.053	-0.024	-0.024	0.000	0.000	0.000	0.000
365	A	603	ALA	0	0.002	0.010	21.185	-0.040	-0.040	0.000	0.000	0.000	0.000
366	A	604	GLN	0	0.042	0.011	22.020	-0.012	-0.012	0.000	0.000	0.000	0.000
367	A	605	LEU	0	-0.033	-0.014	21.400	-0.006	-0.006	0.000	0.000	0.000	0.000
368	A	606	GLN	0	-0.001	-0.024	17.562	-0.059	-0.059	0.000	0.000	0.000	0.000
369	A	607	ILE	0	0.011	0.023	21.942	-0.011	-0.011	0.000	0.000	0.000	0.000
370	A	608	ALA	0	0.028	0.026	24.875	0.006	0.006	0.000	0.000	0.000	0.000
371	A	609	MET	0	-0.149	-0.064	20.599	-0.014	-0.014	0.000	0.000	0.000	0.000
372	A	610	GLY	0	0.087	0.047	25.191	-0.018	-0.018	0.000	0.000	0.000	0.000
373	A	611	VAL	0	-0.062	-0.017	19.192	-0.011	-0.011	0.000	0.000	0.000	0.000
374	A	612	PRO	0	-0.020	-0.003	21.549	0.030	0.030	0.000	0.000	0.000	0.000
375	A	613	LEU	0	0.079	0.019	21.416	-0.029	-0.029	0.000	0.000	0.000	0.000
376	A	614	HIS	0	0.002	0.009	20.474	-0.016	-0.016	0.000	0.000	0.000	0.000
377	A	615	ARG	1	0.816	0.946	16.580	0.515	0.515	0.000	0.000	0.000	0.000
378	A	616	LEU	0	0.008	0.016	16.618	-0.089	-0.089	0.000	0.000	0.000	0.000
379	A	617	LYS	1	0.896	0.964	10.119	0.392	0.392	0.000	0.000	0.000	0.000
380	A	618	ASP	-1	-0.846	-0.927	14.343	-0.083	-0.083	0.000	0.000	0.000	0.000
381	A	619	ILE	0	0.029	0.020	16.430	0.058	0.058	0.000	0.000	0.000	0.000
382	A	620	ARG	1	0.800	0.878	14.378	0.240	0.240	0.000	0.000	0.000	0.000
383	A	621	LEU	0	-0.036	-0.025	11.387	0.051	0.051	0.000	0.000	0.000	0.000
384	A	622	LEU	0	-0.004	0.022	15.540	0.056	0.056	0.000	0.000	0.000	0.000
385	A	623	TYR	0	0.002	-0.019	19.066	0.020	0.020	0.000	0.000	0.000	0.000
386	A	624	GLY	0	0.006	0.015	17.343	0.011	0.011	0.000	0.000	0.000	0.000
387	A	625	GLU	-1	-0.956	-0.972	16.433	0.079	0.079	0.000	0.000	0.000	0.000
388	A	626	SER	0	-0.028	-0.024	11.775	0.000	0.000	0.000	0.000	0.000	0.000
389	A	627	PRO	0	0.030	0.012	8.599	-0.106	-0.106	0.000	0.000	0.000	0.000
390	A	628	TRP	0	0.029	-0.019	6.456	-0.075	-0.075	0.000	0.000	0.000	0.000
391	A	629	GLY	0	-0.039	0.000	11.281	-0.058	-0.058	0.000	0.000	0.000	0.000
392	A	630	VAL	0	-0.010	-0.017	14.008	-0.040	-0.040	0.000	0.000	0.000	0.000
393	A	631	THR	0	-0.015	-0.009	17.287	0.001	0.001	0.000	0.000	0.000	0.000
394	A	632	PRO	0	0.023	0.017	19.708	-0.006	-0.006	0.000	0.000	0.000	0.000
395	A	633	ILE	0	0.055	0.029	18.854	0.017	0.017	0.000	0.000	0.000	0.000
396	A	634	SER	0	-0.030	-0.004	23.194	-0.013	-0.013	0.000	0.000	0.000	0.000
397	A	635	PHE	0	0.031	-0.020	22.924	0.010	0.010	0.000	0.000	0.000	0.000
398	A	636	GLU	-1	-0.945	-0.951	27.265	0.006	0.006	0.000	0.000	0.000	0.000
399	A	637	THR	0	-0.021	-0.007	29.837	0.006	0.006	0.000	0.000	0.000	0.000
400	A	638	PRO	0	-0.014	0.008	24.942	0.003	0.003	0.000	0.000	0.000	0.000
401	A	639	SER	0	-0.012	-0.025	22.909	0.002	0.002	0.000	0.000	0.000	0.000
402	A	640	ASN	0	-0.054	-0.035	21.031	0.042	0.042	0.000	0.000	0.000	0.000
403	A	641	PRO	0	-0.005	0.006	23.389	-0.006	-0.006	0.000	0.000	0.000	0.000
404	A	642	PRO	0	0.023	0.029	22.964	0.020	0.020	0.000	0.000	0.000	0.000
405	A	643	LEU	0	-0.009	-0.010	23.431	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	644	ALA	0	-0.016	0.005	23.632	0.009	0.009	0.000	0.000	0.000	0.000
407	A	645	ARG	1	0.834	0.906	18.310	-0.227	-0.227	0.000	0.000	0.000	0.000
408	A	646	GLY	0	0.002	-0.002	23.675	-0.006	-0.006	0.000	0.000	0.000	0.000
409	A	647	HIS	0	-0.040	-0.015	26.575	-0.008	-0.008	0.000	0.000	0.000	0.000
410	A	648	VAL	0	-0.031	-0.028	27.281	0.007	0.007	0.000	0.000	0.000	0.000
411	A	649	ILE	0	-0.003	0.013	30.151	-0.009	-0.009	0.000	0.000	0.000	0.000
412	A	650	ALA	0	0.013	-0.013	32.668	0.002	0.002	0.000	0.000	0.000	0.000
413	A	651	ALA	0	-0.003	0.009	34.264	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	652	ARG	1	0.931	0.975	36.966	-0.005	-0.005	0.000	0.000	0.000	0.000
415	A	653	ILE	0	-0.016	-0.017	37.538	0.002	0.002	0.000	0.000	0.000	0.000
416	A	654	THR	0	-0.011	-0.026	40.921	-0.005	-0.005	0.000	0.000	0.000	0.000
417	A	655	SER	0	-0.005	0.016	43.785	0.002	0.002	0.000	0.000	0.000	0.000
418	A	656	GLU	-1	-0.926	-0.961	45.317	0.018	0.018	0.000	0.000	0.000	0.000
419	A	666	SER	0	-0.028	-0.023	41.007	0.000	0.000	0.000	0.000	0.000	0.000
420	A	667	GLY	0	-0.009	0.009	38.961	0.002	0.002	0.000	0.000	0.000	0.000
421	A	668	THR	0	-0.103	-0.061	37.819	0.002	0.002	0.000	0.000	0.000	0.000
422	A	669	VAL	0	-0.043	-0.024	33.113	0.003	0.003	0.000	0.000	0.000	0.000
423	A	670	GLN	0	0.008	0.003	34.733	0.000	0.000	0.000	0.000	0.000	0.000
424	A	671	GLU	-1	-0.952	-0.980	27.363	0.005	0.005	0.000	0.000	0.000	0.000
425	A	672	LEU	0	-0.049	-0.015	32.107	0.004	0.004	0.000	0.000	0.000	0.000
426	A	673	ASN	0	0.004	-0.011	27.305	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	674	PHE	0	-0.002	-0.009	30.612	-0.007	-0.007	0.000	0.000	0.000	0.000
428	A	675	ARG	1	0.873	0.931	30.731	-0.084	-0.084	0.000	0.000	0.000	0.000
429	A	676	SER	0	-0.068	-0.046	31.999	0.011	0.011	0.000	0.000	0.000	0.000
430	A	677	SER	0	0.002	0.004	31.150	0.014	0.014	0.000	0.000	0.000	0.000
431	A	678	LYS	1	0.967	0.978	24.742	-0.282	-0.282	0.000	0.000	0.000	0.000
432	A	679	ASN	0	-0.049	-0.018	24.925	0.021	0.021	0.000	0.000	0.000	0.000
433	A	680	VAL	0	0.030	0.017	26.929	-0.008	-0.008	0.000	0.000	0.000	0.000
434	A	681	TRP	0	-0.033	-0.005	26.172	-0.009	-0.009	0.000	0.000	0.000	0.000
435	A	682	GLY	0	0.079	0.027	29.194	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	683	TYR	0	-0.062	-0.033	31.269	-0.009	-0.009	0.000	0.000	0.000	0.000
437	A	684	PHE	0	0.028	0.001	33.614	0.004	0.004	0.000	0.000	0.000	0.000
438	A	685	SER	0	-0.024	-0.004	36.913	-0.008	-0.008	0.000	0.000	0.000	0.000
439	A	686	VAL	0	-0.016	0.000	38.897	0.001	0.001	0.000	0.000	0.000	0.000
440	A	699	GLN	0	-0.016	-0.014	43.089	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	700	PHE	0	-0.028	-0.019	37.603	0.004	0.004	0.000	0.000	0.000	0.000
442	A	701	GLY	0	0.052	0.026	37.459	-0.005	-0.005	0.000	0.000	0.000	0.000
443	A	702	HIS	0	0.022	0.032	34.097	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	703	CYS	0	-0.026	-0.005	33.094	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	704	PHE	0	0.007	-0.013	29.192	-0.004	-0.004	0.000	0.000	0.000	0.000
446	A	705	SER	0	-0.031	-0.035	29.779	0.011	0.011	0.000	0.000	0.000	0.000
447	A	706	TRP	0	0.008	0.007	23.958	0.004	0.004	0.000	0.000	0.000	0.000
448	A	707	GLY	0	0.045	0.012	27.949	0.004	0.004	0.000	0.000	0.000	0.000
449	A	708	GLU	-1	-0.889	-0.943	26.730	0.234	0.234	0.000	0.000	0.000	0.000
450	A	709	ASN	0	0.009	0.003	27.741	-0.007	-0.007	0.000	0.000	0.000	0.000
451	A	710	ARG	1	0.838	0.887	31.049	-0.087	-0.087	0.000	0.000	0.000	0.000
452	A	711	GLU	-1	-0.881	-0.950	33.768	0.127	0.127	0.000	0.000	0.000	0.000
453	A	712	GLU	-1	-0.896	-0.944	30.895	0.171	0.171	0.000	0.000	0.000	0.000
454	A	713	ALA	0	-0.052	-0.009	31.111	-0.003	-0.003	0.000	0.000	0.000	0.000
455	A	714	ILE	0	0.031	0.025	32.233	-0.010	-0.010	0.000	0.000	0.000	0.000
456	A	715	SER	0	0.006	0.004	34.909	-0.011	-0.011	0.000	0.000	0.000	0.000
457	A	716	ASN	0	-0.027	-0.017	29.842	-0.007	-0.007	0.000	0.000	0.000	0.000
458	A	717	MET	0	-0.011	0.000	33.598	-0.008	-0.008	0.000	0.000	0.000	0.000
459	A	718	VAL	0	0.026	0.016	35.308	-0.008	-0.008	0.000	0.000	0.000	0.000
460	A	719	VAL	0	-0.013	-0.006	35.481	-0.006	-0.006	0.000	0.000	0.000	0.000
461	A	720	ALA	0	-0.002	0.000	33.688	-0.004	-0.004	0.000	0.000	0.000	0.000
462	A	721	LEU	0	-0.015	-0.023	35.709	-0.009	-0.009	0.000	0.000	0.000	0.000
463	A	722	LYS	1	0.962	0.995	38.935	-0.085	-0.085	0.000	0.000	0.000	0.000
464	A	723	GLU	-1	-0.789	-0.845	34.900	0.083	0.083	0.000	0.000	0.000	0.000
465	A	724	LEU	0	-0.046	-0.034	37.819	-0.005	-0.005	0.000	0.000	0.000	0.000
466	A	725	SER	0	-0.011	-0.026	39.898	-0.005	-0.005	0.000	0.000	0.000	0.000
467	A	726	ILE	0	-0.058	-0.018	40.706	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	727	ARG	1	0.833	0.940	35.165	-0.049	-0.049	0.000	0.000	0.000	0.000
469	A	728	GLY	0	0.021	0.005	43.122	0.000	0.000	0.000	0.000	0.000	0.000
470	A	729	ASP	-1	-0.909	-0.973	43.176	0.016	0.016	0.000	0.000	0.000	0.000
471	A	730	PHE	0	0.000	-0.019	40.541	-0.002	-0.002	0.000	0.000	0.000	0.000
472	A	731	ARG	1	0.931	1.001	44.703	-0.021	-0.021	0.000	0.000	0.000	0.000
473	A	732	THR	0	-0.018	-0.012	47.341	0.002	0.002	0.000	0.000	0.000	0.000
474	A	733	THR	0	-0.013	-0.025	45.282	0.003	0.003	0.000	0.000	0.000	0.000
475	A	734	VAL	0	-0.019	-0.004	41.501	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	735	GLU	-1	-0.889	-0.949	44.032	0.050	0.050	0.000	0.000	0.000	0.000
477	A	736	TYR	0	-0.059	-0.035	44.332	0.002	0.002	0.000	0.000	0.000	0.000
478	A	737	LEU	0	-0.005	-0.003	40.659	0.002	0.002	0.000	0.000	0.000	0.000
479	A	738	ILE	0	0.035	0.026	42.030	0.005	0.005	0.000	0.000	0.000	0.000
480	A	739	ASN	0	0.039	0.011	43.596	0.006	0.006	0.000	0.000	0.000	0.000
481	A	740	LEU	0	-0.034	-0.018	42.790	0.001	0.001	0.000	0.000	0.000	0.000
482	A	741	LEU	0	-0.042	-0.024	38.765	0.002	0.002	0.000	0.000	0.000	0.000
483	A	742	GLU	-1	-0.922	-0.973	42.289	0.079	0.079	0.000	0.000	0.000	0.000
484	A	743	THR	0	-0.074	-0.015	44.401	0.001	0.001	0.000	0.000	0.000	0.000
485	A	744	GLU	-1	-0.923	-0.971	45.662	0.072	0.072	0.000	0.000	0.000	0.000
486	A	745	SER	0	0.014	0.015	46.267	0.002	0.002	0.000	0.000	0.000	0.000
487	A	746	PHE	0	-0.010	-0.004	38.734	0.001	0.001	0.000	0.000	0.000	0.000
488	A	747	GLN	0	0.017	-0.001	40.962	0.008	0.008	0.000	0.000	0.000	0.000
489	A	748	ASN	0	-0.073	-0.033	41.446	0.002	0.002	0.000	0.000	0.000	0.000
490	A	749	ASN	0	-0.049	-0.029	39.256	-0.004	-0.004	0.000	0.000	0.000	0.000
491	A	750	ASP	-1	-0.815	-0.894	42.594	0.061	0.061	0.000	0.000	0.000	0.000
492	A	751	ILE	0	0.001	-0.003	45.277	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	752	ASP	-1	-0.877	-0.942	46.484	0.040	0.040	0.000	0.000	0.000	0.000
494	A	753	THR	0	0.023	0.005	45.842	0.002	0.002	0.000	0.000	0.000	0.000
495	A	754	GLY	0	-0.028	-0.019	48.728	-0.002	-0.002	0.000	0.000	0.000	0.000
496	A	755	TRP	0	0.024	-0.004	45.299	-0.003	-0.003	0.000	0.000	0.000	0.000
497	A	756	LEU	0	-0.058	-0.013	46.311	0.000	0.000	0.000	0.000	0.000	0.000
498	A	757	ASP	-1	-0.936	-0.969	50.461	0.023	0.023	0.000	0.000	0.000	0.000
499	A	758	TYR	0	-0.085	-0.022	53.889	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	759	LEU	0	-0.029	-0.008	48.442	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:239:HIS)